Gaussian 09 GINC-KIMIK2072 CBGUSER 000265018 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.2511063999997 0 1 AuxInfo=1/0/N:29,28,26,27,24,25,22,23,20,21,18,19,14,15,13,12,10,17,16,8,9,11,1,2,5,7,6,3,4/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:52FFO1O1NNNC3C3C3C3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s7s8;s4s6s7;s6;s7;s5;s5;s12;s13;s1s14;s2s15;s16;s16;s17;s17;s20;s21;s22;s23;s24s25;s26s27;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4311.inp" -scrdir="/scratch/" chk=000265018.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 18 19 9 11 8 14 15 9 11 12 10 11 13 9 10 30 16 31 32 17 33 34 18 35 36 19 37 38 20 21 22 23 39 40 41 42 24 43 25 44 26 45 27 46 28 47 28 48 29 49 29 50 51 52 1.3733 1.3743 1.2146 1.219 1.438 1.4945 1.4917 1.4378 1.4197 1.4996 1.4021 1.4253 1.4935 1.4853 1.3646 1.0991 1.5085 1.1165 1.1177 1.5087 1.1225 1.1131 1.5385 1.1129 1.115 1.5323 1.1237 1.1141 1.4021 1.402 1.4011 1.4029 1.1062 1.1065 1.1073 1.107 1.3972 1.0923 1.3973 1.0921 1.3984 1.0881 1.3966 1.093 1.399 1.0885 1.3989 1.0885 1.3983 1.0891 1.3993 1.0894 1.0882 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 14 9 9 11 10 10 11 5 5 9 3 3 6 7 7 8 4 4 6 6 6 6 16 16 31 7 7 7 17 17 33 5 5 5 18 18 35 5 5 5 19 19 37 12 12 20 13 13 22 1 1 1 14 14 39 2 2 2 15 15 41 16 16 24 16 16 25 17 17 26 17 17 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 15 15 11 12 12 11 13 13 9 10 10 6 8 8 8 30 30 6 7 7 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 21 21 22 23 23 14 39 40 39 40 40 15 41 42 41 42 42 24 43 43 25 44 44 26 45 45 27 46 46 28 47 47 28 48 48 29 49 49 29 50 50 25 51 51 27 52 52 115.2965 114.0334 113.1355 125.0331 118.2124 116.5623 121.8842 119.4129 117.9986 114.6178 124.4679 120.6737 117.9805 127.4345 114.576 121.7973 115.9394 122.2351 123.1284 121.1637 115.6663 110.402 108.6425 108.0503 111.2255 111.1765 107.2168 111.106 108.1648 108.8057 110.1716 112.1125 106.2904 107.5672 113.795 109.0539 111.4806 109.7003 105.1867 116.0848 106.955 107.7544 109.1606 111.1337 105.1199 119.9685 119.9601 120.0712 120.4202 119.5245 120.0552 108.345 106.9929 107.2605 112.9347 111.9279 109.1018 110.076 106.4919 106.664 111.4039 112.6582 109.2561 119.8323 119.7596 120.405 119.8378 119.7379 120.4217 119.8029 120.5084 119.6881 119.8748 119.7987 120.3264 120.1243 119.867 120.0087 120.1191 119.8719 120.009 120.1761 119.8373 119.9865 120.1197 119.8637 120.0166 120.0054 119.9989 119.9956 119.971 120.0278 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 5 5 10 10 5 5 9 9 6 6 31 31 32 32 7 7 33 33 34 34 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 12 12 21 21 12 12 20 20 13 13 23 23 13 13 22 22 16 16 43 43 16 16 44 44 17 17 45 45 17 17 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 50 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 9 10 9 10 18 35 36 18 35 36 19 37 38 19 37 38 3 8 3 8 4 7 4 7 16 31 32 16 31 32 8 30 8 30 4 6 4 6 17 33 34 17 33 34 3 6 3 6 7 30 7 30 20 21 20 21 20 21 22 23 22 23 22 23 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 29 49 29 49 29 50 29 50 25 51 25 51 24 51 24 51 27 52 27 52 26 52 26 52 166.0092 -8.3662 -60.6303 124.9944 -78.6726 45.3405 162.4177 147.5548 -88.4321 28.6451 -60.156 61.9373 174.5156 74.2157 -163.691 -51.1127 175.7999 -3.1912 1.0244 -177.9666 -178.8304 3.4935 -3.9773 178.3466 89.1923 -148.59 -32.5824 -86.026 36.1917 152.1993 6.4776 -175.4157 176.6659 -5.2274 177.393 -4.8813 7.0717 -175.2027 -75.925 163.0334 47.9714 94.6429 -26.3987 -141.4606 10.8384 -170.2837 -174.5525 4.3254 167.949 -10.0381 -6.1046 175.9083 89.7435 -90.0858 -30.9424 149.2283 -150.3478 29.823 106.9688 -73.189 -133.1764 46.6658 -15.0236 164.8186 167.5738 49.2382 -74.3614 42.1673 -76.1684 160.232 -73.9318 167.7326 44.133 -78.523 163.5796 40.3855 160.557 42.6595 -80.5346 45.0666 -72.8308 163.975 179.0987 -1.5356 -1.0723 178.2935 -179.0983 1.4818 1.0726 -178.3473 179.6897 -0.0182 -0.1517 -179.8595 -179.833 0.2781 0.0098 -179.8791 0.3457 -179.6494 -179.0159 0.989 -0.3463 179.6554 179.0696 -0.9288 0.1928 -179.8556 179.903 -0.1454 0.0917 -179.9243 179.98 -0.036 0.3794 -179.7375 -179.6255 0.2575 -0.3791 179.7378 179.6192 -0.2638 -0.0919 179.9274 179.9566 -0.0241 -0.0509 179.9298 179.9651 -0.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 287 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20645 LenP2D= 62504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.04D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00167 0.00283 0.00353 0.00526 0.00580 0.00726 0.00751 0.00936 0.01019 0.01066 0.01181 0.01436 0.01499 0.01572 0.01737 0.01847 0.01992 0.02064 0.02085 0.02095 0.02102 0.02104 0.02104 0.02107 0.02107 0.02109 0.02109 0.02115 0.02116 0.02118 0.02124 0.02133 0.02312 0.02458 0.03464 0.03971 0.04428 0.04624 0.05036 0.05256 0.05450 0.05523 0.05648 0.05824 0.06011 0.06335 0.06438 0.06484 0.08950 0.09723 0.09894 0.10082 0.12833 0.13111 0.13210 0.13252 0.15419 0.15633 0.15758 0.15963 0.15994 0.15999 0.16000 0.16001 0.16002 0.16004 0.16021 0.16043 0.16086 0.16182 0.16231 0.20797 0.21182 0.21630 0.22000 0.22002 0.22034 0.22083 0.22262 0.22481 0.22890 0.23159 0.23481 0.23525 0.23669 0.23789 0.24151 0.24569 0.24768 0.25073 0.25959 0.26121 0.26951 0.27997 0.28997 0.30222 0.31006 0.31453 0.31592 0.31662 0.31913 0.31922 0.32072 0.32240 0.32292 0.32387 0.32466 0.32658 0.32823 0.32929 0.32987 0.33036 0.33116 0.33611 0.34049 0.34242 0.34510 0.34618 0.34681 0.34885 0.34926 0.34951 0.34989 0.35004 0.35029 0.35087 0.35922 0.40509 0.40851 0.41643 0.41741 0.41770 0.41855 0.42271 0.44241 0.45079 0.45413 0.45553 0.45581 0.45853 0.45899 0.46144 0.46194 0.47829 0.50213 0.51623 0.70356 0.74265 0.96217 RFO step: Lambda=-8.15219793D-08. 1 2 3 0.00150746 0.00000123 0.00000000 0.00000069 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.77113 2.78664 2.40670 2.39828 2.67468 2.79300 2.80225 2.69387 2.67375 2.83586 2.63689 2.65103 2.82067 2.80050 2.62215 2.06163 2.88216 2.08101 2.08069 2.87798 2.08560 2.08925 2.90595 2.09720 2.07980 2.88816 2.08684 2.08727 2.68179 2.68031 2.67557 2.68104 2.08647 2.08520 2.08942 2.08770 2.66985 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1.91685 1.84089 1.99232 1.89307 1.88588 1.89702 1.90773 1.88510 2.10044 2.10128 2.08142 2.10380 2.09877 2.08054 1.89011 1.86538 1.87417 1.95966 1.94840 1.92190 1.91371 1.85814 1.85904 1.93914 1.95853 1.93077 2.10012 2.07796 2.10510 2.10092 2.07869 2.10356 2.10354 2.08895 2.09068 2.10036 2.08662 2.09619 2.09743 2.09196 2.09377 2.09669 2.09269 2.09379 2.09398 2.09303 2.09617 2.09778 2.09221 2.09319 2.08979 2.09681 2.09658 2.09016 2.09666 2.09637 2.86955 -0.19993 -0.71101 2.50269 -1.30630 0.84623 2.88090 2.25868 -1.87197 0.16270 -1.32343 0.79422 2.83363 1.38771 -2.77783 -0.73842 -3.05097 0.09687 0.05584 -3.07951 3.09993 -0.02979 -0.00716 -3.13688 1.56950 -2.59612 -0.54840 -1.60334 0.51422 2.56194 0.08152 -3.05178 -3.07768 0.07221 3.09175 -0.06175 -0.03242 3.09727 -1.09027 3.07440 1.05268 2.03450 -0.08402 -2.10574 0.00053 3.13550 3.07371 -0.07450 3.06362 -0.08692 -0.00722 3.12543 1.50921 -1.64233 -0.56081 2.57083 -2.70359 0.42806 2.09752 -1.05743 -2.12660 1.00164 -0.02408 3.10416 2.98324 0.92776 -1.24028 0.79797 -1.25751 2.85764 -1.21959 3.00811 0.84008 -1.14138 3.09261 0.92080 3.02633 0.97714 -1.19466 0.97268 -1.07652 3.03486 3.13553 -0.01102 0.00378 3.14041 -3.13460 0.01366 -0.00285 -3.13777 3.12728 -0.00989 -0.00110 -3.13827 -3.13078 0.00621 -0.00236 3.13463 -0.00264 -3.13727 -3.13920 0.00936 0.00078 3.13654 3.13561 -0.01182 0.00386 3.14147 3.14102 -0.00455 0.00307 3.14094 -3.13389 0.00398 0.00054 -3.13625 3.13516 -0.00163 0.00039 3.13718 -3.13536 0.00143 -0.00314 3.13848 -3.14075 0.00087 -0.00031 3.14126 -3.13817 0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.008249 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.088787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 18 19 9 11 8 14 15 9 11 12 10 11 13 9 10 30 16 31 32 17 33 34 18 35 36 19 37 38 20 21 22 23 39 40 41 42 24 43 25 44 26 45 27 46 28 47 28 48 29 49 29 50 51 52 1.4664 1.4746 1.2736 1.2691 1.4154 1.478 1.4829 1.4255 1.4149 1.5007 1.3954 1.4029 1.4926 1.482 1.3876 1.091 1.5252 1.1012 1.1011 1.523 1.1037 1.1056 1.5378 1.1098 1.1006 1.5283 1.1043 1.1045 1.4191 1.4184 1.4158 1.4187 1.1041 1.1034 1.1057 1.1048 1.4128 1.096 1.4133 1.0959 1.4146 1.0976 1.4107 1.0968 1.4149 1.096 1.4145 1.096 1.4127 1.0955 1.416 1.0956 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 14 9 9 11 10 10 11 5 5 9 3 3 6 7 7 8 4 4 6 6 6 6 16 16 31 7 7 7 17 17 33 5 5 5 18 18 35 5 5 5 19 19 37 12 12 20 13 13 22 1 1 1 14 14 39 2 2 2 15 15 41 16 16 24 16 16 25 17 17 26 17 17 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 15 15 11 12 12 11 13 13 9 10 10 6 8 8 8 30 30 6 7 7 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 21 21 22 23 23 14 39 40 39 40 40 15 41 42 41 42 42 24 43 43 25 44 44 26 45 45 27 46 46 28 47 47 28 48 48 29 49 49 29 50 50 25 51 51 27 52 52 118.5726 120.1493 116.5643 126.3846 117.2458 116.3415 122.5673 119.2591 118.1664 119.5546 122.7485 117.5745 119.5891 124.8709 115.5386 123.2501 114.3769 122.3712 122.6763 122.9556 114.3638 112.5 106.1078 106.1245 110.8087 110.8224 110.2828 112.9788 105.208 108.3319 111.1176 110.5048 108.4659 110.0318 113.1286 108.3556 109.8791 109.8323 105.4817 114.1556 108.4688 108.0535 108.6835 109.2989 108.0141 120.3455 120.3976 119.2545 120.5413 120.2488 119.2055 108.3013 106.8826 107.3771 112.2727 111.6369 110.1168 109.6525 106.4676 106.5175 111.1035 112.2093 110.6213 120.329 119.058 120.6124 120.3749 119.1002 120.5238 120.5257 119.6793 119.7946 120.3419 119.5572 120.1005 120.174 119.8607 119.9641 120.1316 119.9022 119.9653 119.9738 119.9214 120.1044 120.1945 119.878 119.9272 119.7356 120.1384 120.1254 119.7582 120.1307 120.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 5 5 10 10 5 5 9 9 6 6 31 31 32 32 7 7 33 33 34 34 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 12 12 21 21 12 12 20 20 13 13 23 23 13 13 22 22 16 16 43 43 16 16 44 44 17 17 45 45 17 17 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 9 10 9 10 18 35 36 18 35 36 19 37 38 19 37 38 3 8 3 8 4 7 4 7 16 31 32 16 31 32 8 30 8 30 4 6 4 6 17 33 34 17 33 34 3 6 3 6 7 30 7 30 20 21 20 21 20 21 22 23 22 23 22 23 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 29 49 29 49 29 50 29 50 25 51 25 51 24 51 24 51 27 52 27 52 26 52 26 164.3965 -11.4802 -40.7532 143.3701 -74.8549 48.4637 165.0495 129.4044 -107.2771 9.3087 -75.8284 45.4995 162.3582 79.5088 -159.1633 -42.3045 -174.8466 5.5698 3.1474 -176.4362 177.5327 -1.7313 -0.4771 -179.7412 89.9687 -148.7092 -31.3814 -91.8334 29.4887 146.8165 4.6553 -174.8642 -176.3394 4.1411 177.2213 -3.517 -1.7943 177.4674 -62.3983 176.2149 60.3751 116.6507 -4.736 -120.5758 0.0742 179.6329 176.1622 -4.2791 175.5494 -4.9689 -0.4043 179.0775 86.4305 -94.1326 -32.1685 147.2684 -154.9399 24.497 120.2316 -60.5351 -121.7847 57.4486 -1.3237 177.9096 170.8898 53.1143 -71.101 45.6912 -72.0844 163.7004 -69.9128 172.3117 48.0964 -65.428 177.1544 52.729 173.3628 55.9453 -68.4801 55.6975 -61.72 173.8545 179.6618 -0.6124 0.2185 179.9443 -179.6089 0.7766 -0.1659 -179.7804 179.1802 -0.5664 -0.0611 -179.8077 -179.3779 0.3768 -0.1344 179.6204 -0.1509 -179.7502 -179.8723 0.5283 0.0454 179.7135 179.6544 -0.6775 0.2173 179.9885 179.9636 -0.2652 0.1739 179.9658 -179.5795 0.2124 0.0282 -179.6986 179.6271 -0.0996 0.0244 179.7512 -179.6434 0.0833 -0.1774 179.8189 -179.9482 0.0481 -0.017 179.9866 -179.8088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2511063999997 AuxInfo=1/0/N:29,28,26,27,24,25,22,23,20,21,18,19,14,15,13,12,10,17,16,8,9,11,1,2,5,7,6,3,4/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:52FFO1O1NNNC3C3C3C3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s7s8;s4s6s7;s6;s7;s5;s5;s12;s13;s1s14;s2s15;s16;s16;s17;s17;s20;s21;s22;s23;s24s25;s26s27;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1746132 0.1316607 0.1002056 -14.05910 -14.03173 -10.04400 -10.02104 -9.97217 -9.97110 -9.96545 -9.95840 -9.95671 -9.94222 -9.94136 -9.93286 -9.92309 -9.91378 -9.91229 -9.91137 -9.91132 -9.91076 -9.90821 -9.90236 -9.90153 -9.90145 -9.89863 -9.89839 -1.10319 -1.10235 -1.01041 -0.99378 -0.90485 -0.87327 -0.86407 -0.79512 -0.78355 -0.73900 -0.70899 -0.70677 -0.70325 -0.68826 -0.67714 -0.65898 -0.65134 -0.63748 -0.60227 -0.59250 -0.57959 -0.55917 -0.55728 -0.54806 -0.53767 -0.52931 -0.52224 -0.48976 -0.47667 -0.46873 -0.46430 -0.45686 -0.44964 -0.44188 -0.44134 -0.43287 -0.42768 -0.42602 -0.42243 -0.41757 -0.41399 -0.41180 -0.40532 -0.39746 -0.39068 -0.38771 -0.38231 -0.38005 -0.37536 -0.37182 -0.36686 -0.36592 -0.35670 -0.35139 -0.33977 -0.33820 -0.33427 -0.32642 -0.32497 -0.30962 -0.30861 -0.30426 -0.29667 -0.29605 -0.29084 -0.28202 -0.28117 -0.25614 -0.24654 -0.23977 -0.23827 -0.23150 -0.22760 -0.22504 -0.22143 -0.17968 -0.07580 -0.05076 -0.04445 -0.03758 -0.03406 -0.03012 0.03989 0.04437 0.05531 0.06558 0.07139 0.08116 0.08567 0.08976 0.09354 0.09896 0.10088 0.10249 0.10652 0.11155 0.11537 0.12125 0.12273 0.12638 0.13184 0.13468 0.13596 0.14101 0.14400 0.14442 0.14898 0.15419 0.15568 0.16336 0.16657 0.16937 0.17081 0.17832 0.18319 0.18912 0.19158 0.19542 0.19965 0.20350 0.22045 0.22257 0.23028 0.23178 0.23461 0.23822 0.24248 0.24777 0.25238 0.25862 0.26003 0.26624 0.27033 0.27501 0.28069 0.28357 0.28611 0.29444 0.29601 0.30211 0.30573 0.30702 0.31591 0.32069 0.32651 0.33019 0.33662 0.33887 0.34011 0.34491 0.34953 0.35369 0.35591 0.35779 0.36449 0.36819 0.36878 0.37307 0.37567 0.38383 0.38603 0.38972 0.39449 0.39563 0.39930 0.40493 0.40806 0.41313 0.41419 0.42387 0.42569 0.43464 0.43995 0.44934 0.45457 0.45807 0.46355 0.47155 0.48121 0.48574 0.48942 0.49492 0.50268 0.50992 0.51425 0.52285 0.53625 0.54778 0.55382 0.57154 0.57960 0.59109 0.60121 0.60817 0.61572 0.61838 0.63435 0.64136 0.64431 0.65342 0.65420 0.66837 0.67377 0.67666 0.69046 0.71583 0.72215 0.73278 0.73542 0.75431 0.77030 0.77513 0.78734 0.80088 0.81065 0.81692 0.84155 0.84482 0.85990 0.86242 0.87314 0.88042 0.90362 0.90954 0.91037 0.91563 0.92197 0.93030 0.94065 0.95291 0.95703 0.96638 0.97500 0.98167 0.99632 1.00190 1.00575 1.01307 1.02104 1.02525 1.03635 1.03687 1.04263 1.05229 1.06449 1.08979 1.09142 1.10527 1.10986 1.11896 1.12576 1.12713 1.13179 1.14291 1.16186 1.17615 1.18536 1.18670 1.19214 1.21090 1.26187 1.27876 1.30049 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0.00141 -0.00073 0.00441 -0.00669 -0.00055 -0.00808 0.03008 -0.01002 -0.13205 -0.03487 0.04210 0.38485 -0.00979 0.36941 0.01281 -0.20847 0.28920 -0.18494 0.01155 0.05447 -0.13964 0.11682 -0.27187 -0.51114 0.10888 0.27075 -0.15964 -0.09186 -0.13830 0.34298 0.41790 -0.04597 0.09838 0.10047 -0.00556 0.06270 0.17227 -0.02378 -0.02110 0.21877 -0.10867 -0.10272 -0.06196 0.04940 0.55097 -0.75458 -0.13242 0.33467 0.51841 0.08020 0.31880 -0.15106 -0.29071 0.33517 0.28931 -0.13218 -0.06080 -0.25739 0.06260 -0.11170 0.20869 -0.18687 -0.31084 0.11330 -0.30321 0.11944 -0.02532 -0.09630 0.31255 0.22348 0.08997 -0.21972 -0.02664 0.07542 0.50907 0.54348 0.57573 -0.60261 -2.39259 0.04563 0.07772 -0.66118 0.01167 0.81866 -0.49338 0.63234 0.61255 0.12389 0.60180 0.25108 0.67560 0.08267 -0.17385 -0.19461 -0.07925 -0.16589 0.10864 0.08280 -0.06774 -0.06310 0.08854 -0.01216 -0.19469 0.29733 -0.03464 -0.20661 0.13728 0.10817 0.07481 -0.04242 0.61344 -0.30445 0.36689 0.00245 -0.46329 -0.06737 -0.43931 -3.14442 0.91926 1.52206 0.48772 -0.75580 0.48892 -0.10503 0.43662 -0.73627 0.08191 0.37262 0.45504 -0.00707 0.52814 -0.06324 0.02309 -0.29964 0.12911 -0.30680 0.38475 -0.17583 -0.03327 0.09180 -0.04781 0.06287 -0.21979 -0.19698 0.07119 0.15543 -0.49629 -0.11801 0.02365 0.41673 -0.27071 0.43114 0.16692 -0.13528 -0.48978 0.24979 -0.26837 -0.04368 0.19191 0.18216 0.63869 0.04933 -0.37045 -0.07256 -0.25926 -0.75337 0.24540 0.02593 -0.12888 0.34212 0.01692 -1.11706 -1.04820 -1.14614 1.37301 -0.07220 -0.00731 0.39778 -0.31943 1.19789 -1.00691 -0.63913 0.96443 0.04377 1.20165 2.44634 -0.58446 -0.45068 -0.96691 0.40123 -0.59242 0.55167 0.39914 -0.65039 -1.72117 -0.67480 -0.77296 0.13833 0.02530 0.12437 0.00286 0.00205 -0.06717 0.06508 0.04632 -0.01128 -0.00512 0.00416 -0.10716 0.00984 -0.02182 -0.01830 0.02059 0.04328 -0.06984 0.00330 -0.01417 0.05283 -0.00012 -0.01465 -0.01071 -0.00623 -0.03442 0.01088 0.00835 -0.00262 0.00134 0.00515 0.00867 0.00112 0.00004 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.1410 0.7947 1.1477 1.8029 -169.7807 -171.3712 -167.4759 -7.5331 -5.8050 -3.8477 -0.2381 -1.8286 2.0667 -7.5331 -5.8050 -3.8477 -63.1684 10.7126 9.4478 -39.7898 -55.9723 47.9755 -17.8278 -38.8614 28.5841 -4.7506 -6414.6409 -6414.0853 -2239.8281 -644.9069 47.7564 -639.6285 313.5340 -15.1266 122.4709 -2451.4349 -1502.3556 -1337.2972 133.0535 -31.6714 -246.7708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2511063999997 AuxInfo=1/0/N:29,28,26,27,24,25,22,23,20,21,18,19,14,15,13,12,10,17,16,8,9,11,1,2,5,7,6,3,4/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:52FFO1O1NNNC3C3C3C3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s7s8;s4s6s7;s6;s7;s5;s5;s12;s13;s1s14;s2s15;s16;s16;s17;s17;s20;s21;s22;s23;s24s25;s26s27;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701810 0.1225139 0.0921276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20366 LenP2D= 61283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.75D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1364.35589541572 -1364.09493466209 0.260960753631 -1364.64804664200 -0.553111979912 -1364.75878515999 -0.110738517983 -1364.80268960602 -0.043904446039 -1364.81492066847 -0.012231062441 -1364.81716915749 -0.002248489023 -1364.81728101245 -0.000111854956 -1364.81730220361 -0.000021191162 -1364.81741667198 -0.000114468370 -1364.81742510149 -0.000008429515 -1364.81741949592 0.000005605577 -1364.81742756593 -0.000008070016 -1364.81742789681 -0.000000330882 -1364.81742791278 -0.000000015963 -1364.81742791323 -0.000000000455 -1364.81742791326 -0.000000000032 -1364.81742791334 -0.000000000078 -1364.81742791 18 1.359337676383e+03 -8.804730442677e+03 3.272867389261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48902559e-01 3.12640028e-01 4.51534500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017505692 0.061461205 -0.011575942 0.027022202 0.058360708 0.018945633 0.038481853 -0.059503953 0.028505024 -0.058117875 -0.009315498 -0.032118222 -0.006786470 0.016563873 0.012418038 -0.000437525 0.012293984 -0.004270962 0.003977142 -0.004663024 0.004432854 0.019425508 -0.018996299 0.004562433 -0.040855076 0.053368019 -0.031272823 -0.010794845 0.009220250 -0.010260597 0.054375739 0.011635244 0.022877995 0.007193775 -0.005405665 -0.012432581 -0.002046111 -0.002649486 -0.015935674 0.004921208 -0.009977904 0.000239715 0.003987650 -0.027002573 -0.000603602 0.005658490 -0.000519115 -0.008559159 0.005222262 0.000141774 -0.009747451 -0.010601475 -0.042006440 0.006174446 -0.018859148 -0.042035283 -0.012326382 -0.005639209 0.003692416 -0.007237418 0.008389804 -0.003973620 0.002538556 0.003226491 0.002810942 -0.000627839 -0.004738773 -0.008312756 -0.002382777 -0.009432277 0.003117327 -0.000137131 0.003446530 -0.003920606 0.008668819 0.003261143 0.009720426 0.005474256 -0.007920035 -0.005895326 0.003281404 -0.006778226 -0.002091122 0.008051256 -0.005280245 0.004632066 0.008255949 -0.002552203 -0.004699289 -0.003005816 0.003966121 0.005368745 0.007879153 -0.004332774 0.009675526 0.002599655 0.008625499 -0.001669751 0.009456666 -0.000622807 -0.004017122 0.004794581 0.001297718 -0.000224108 -0.001989379 -0.005919076 -0.002194382 -0.005061555 0.000364585 0.011808809 0.001193104 -0.006357168 0.003194512 0.001457378 -0.001975081 -0.004556619 0.003148529 -0.003145333 -0.004600897 0.002923425 -0.000645541 -0.005027700 -0.002736660 -0.001327916 -0.005703811 -0.002852425 0.000047116 0.000034494 -0.002330986 0.002011587 -0.000904843 -0.001004433 0.004777409 0.002540181 -0.003064069 -0.000272948 -0.001204648 -0.001508696 -0.005043335 0.001100967 -0.000215994 0.001505082 -0.002435625 0.004247818 0.001108689 0.003889023 0.002135128 -0.003528063 -0.001909944 0.001441100 -0.003404484 -0.001182965 0.004023297 -0.002385273 0.001969882 0.003532359 0.061461205 0.015560752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.84783477139 -1364.84784256969 -0.000007798298 -1364.84803629184 -0.000193722151 -1364.84803266595 0.000003625890 -1364.84803862036 -0.000005954409 -1364.84804287984 -0.000004259484 -1364.84804618108 -0.000003301240 -1364.84804623998 -0.000000058893 -1364.84804624142 -0.000000001447 -1364.84804624165 -0.000000000226 -1364.84804624167 -0.000000000025 -1364.84804624 11 1.358211700308e+03 -8.697883389014e+03 3.220111696253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.248095 -24.245758 -18.754980 -18.751318 -14.076829 -14.067794 -14.037421 -10.045292 -10.025131 -9.976733 -9.975616 -9.969606 -9.964568 -9.957034 -9.945315 -9.940452 -9.939895 -9.930741 -9.919952 -9.918595 -9.917959 -9.917666 -9.916602 -9.916497 -9.907481 -9.906590 -9.906189 -9.903791 -9.902573 -1.065188 -1.061871 -0.991857 -0.963351 -0.905013 -0.879164 -0.866742 -0.790860 -0.776880 -0.742155 -0.716966 -0.712521 -0.702104 -0.686673 -0.673279 -0.667792 -0.654564 -0.643265 -0.607017 -0.598500 -0.584796 -0.560430 -0.558680 -0.546199 -0.539144 -0.528923 -0.522437 -0.491573 -0.476394 -0.465434 -0.461346 -0.456026 -0.447161 -0.438528 -0.433599 -0.429695 -0.427213 -0.419787 -0.417491 -0.413215 -0.411592 -0.407169 -0.405687 -0.392480 -0.387674 -0.386039 -0.380691 -0.377859 -0.372774 -0.367783 -0.366822 -0.364572 -0.361042 -0.350665 -0.343366 -0.341524 -0.333594 -0.323235 -0.321483 -0.313024 -0.310642 -0.304265 -0.296457 -0.295068 -0.293787 -0.287304 -0.285894 -0.251894 -0.249204 -0.240101 -0.238729 -0.233218 -0.226284 -0.223132 -0.220279 -0.176660 -0.082610 -0.055396 -0.050757 -0.042485 -0.038078 -0.036471 0.014131 0.028311 0.045209 0.061378 0.068232 0.079456 0.083466 0.084774 0.089660 0.094261 0.096730 0.098301 0.104654 0.108653 0.112752 0.116759 0.119505 0.122987 0.126984 0.130430 0.134433 0.137992 0.138784 0.140327 0.150264 0.150842 0.155127 0.162389 0.164241 0.167742 0.168045 0.172224 0.174262 0.184110 0.184647 0.189577 0.196493 0.203719 0.211453 0.217871 0.220211 0.223909 0.228105 0.233737 0.241243 0.244528 0.246291 0.249437 0.253931 0.262972 0.265223 0.271658 0.274587 0.279928 0.284298 0.285166 0.292026 0.295419 0.298252 0.302358 0.312580 0.317449 0.320677 0.323844 0.325530 0.332666 0.335745 0.339523 0.344820 0.345726 0.350278 0.351556 0.356907 0.357715 0.365570 0.367945 0.369760 0.375183 0.380640 0.388250 0.388890 0.391479 0.394733 0.397121 0.401925 0.405289 0.408732 0.414053 0.423319 0.426233 0.433663 0.437409 0.443737 0.446744 0.455379 0.460516 0.463599 0.469947 0.473337 0.484249 0.489174 0.490647 0.502305 0.506106 0.512780 0.527347 0.537534 0.556716 0.565598 0.573572 0.589787 0.598519 0.607147 0.611340 0.614300 0.625621 0.627435 0.640037 0.646954 0.661396 0.671998 0.679638 0.693977 0.704649 0.710856 0.727096 0.736834 0.757428 0.762570 0.771723 0.774721 0.794445 0.806783 0.815442 0.832955 0.839443 0.849406 0.851236 0.876363 0.882039 0.893365 0.903083 0.909309 0.914152 0.922865 0.930037 0.940304 0.941841 0.960394 0.964453 0.968987 0.984043 0.996817 0.997973 1.005681 1.011151 1.012572 1.021814 1.026248 1.030514 1.035746 1.044206 1.058597 1.077212 1.088810 1.101359 1.104745 1.111210 1.118401 1.125144 1.143084 1.156045 1.160594 1.177067 1.186468 1.188850 1.201065 1.207508 1.239279 1.250585 1.288826 1.300204 1.303507 1.324351 1.348532 1.390720 1.439187 1.451808 1.480612 1.495472 1.554844 1.616749 1.738662 1.748320 1.854319 1.861127 22.284283 22.321398 22.350790 22.400687 22.450276 22.472878 22.519586 22.534706 22.545286 22.555282 22.578196 22.589069 22.603322 22.614268 22.619329 22.644602 22.660927 22.670291 22.681609 22.699182 22.764628 22.778448 31.470485 31.516544 31.567046 41.563876 41.573721 52.940768 52.946168 37.169787 37.169839 29.117006 29.117334 22.044784 22.044506 22.047721 15.958171 15.956101 15.959557 15.959865 15.955082 15.953998 15.956695 15.957290 15.956814 15.956898 15.955290 15.954889 15.955889 15.955802 15.956145 15.955560 15.954674 15.956200 15.955866 15.955933 15.954723 15.954652 3.670193 3.669937 2.193252 2.516291 2.193390 1.885690 2.149445 1.499123 1.499101 1.651890 1.586275 1.675918 1.609948 1.606693 1.607292 1.798750 1.666542 1.732419 1.700934 1.747393 1.678578 1.517993 1.478086 1.441538 1.537323 1.528936 1.467680 1.335277 1.081471 1.060605 1.312251 1.336377 1.467593 1.299796 1.663584 1.620519 1.441355 1.562939 1.727186 1.777954 1.534272 1.754589 1.342249 1.674453 1.438957 1.292388 1.766891 1.700376 1.344726 1.503673 1.829356 1.541848 1.519270 1.562870 1.429014 1.610216 1.108225 1.412801 1.009867 1.467365 1.380541 1.704478 1.477100 2.639778 2.703249 2.715546 2.527321 1.872052 2.052026 1.851418 1.412432 1.432118 1.244472 1.587500 2.022233 1.895589 1.905804 1.465389 1.417253 1.527440 1.529024 1.935647 2.267140 2.374198 2.057120 1.769639 1.570489 1.281837 1.562601 1.607026 1.427593 1.532458 1.551895 1.298837 1.457339 1.594136 1.524558 1.642367 1.470633 1.319792 1.397086 1.143355 1.426425 1.235297 1.239593 1.305029 1.453925 1.378132 1.271851 1.411211 1.427255 1.769969 1.345809 1.438424 1.407507 1.821808 1.650321 1.423070 1.728689 1.071640 1.327362 1.279266 1.230345 1.192178 1.349251 1.445921 1.423334 1.439479 1.733081 1.589335 1.521998 1.485508 1.395314 1.298621 1.414044 1.384565 1.506677 1.710203 1.613990 1.466883 1.598775 2.106704 1.655752 1.892588 2.125422 2.049871 1.530867 1.649417 1.931627 2.087184 1.841697 1.699182 1.959740 1.963517 1.909066 1.806880 2.035063 1.829218 2.158923 1.902694 1.708563 1.722051 1.736085 1.874597 2.416737 1.892458 1.846151 1.975893 1.673885 1.876598 1.938869 2.030072 1.954387 1.692557 2.335960 2.531573 1.950432 2.114456 1.973751 1.887725 2.102933 2.112687 2.077488 1.863062 1.977858 1.790917 3.012851 2.689077 2.392943 2.107528 2.108142 1.865641 2.255187 2.130734 2.243722 2.949700 2.217181 2.866723 2.495720 2.150531 1.952734 2.031623 2.270350 2.167305 2.371061 2.445744 2.454294 2.339961 2.374044 2.633424 2.665904 2.507219 2.444851 2.552900 2.813155 2.859544 2.762869 2.620476 2.873676 2.853333 2.831270 3.000818 2.957428 2.914888 2.929213 3.050633 2.861456 2.946327 2.929959 3.021102 2.946804 3.031573 3.020827 2.966967 2.987775 2.924838 2.954537 3.043986 3.053725 2.925897 2.972933 2.931576 3.009318 2.919317 2.870497 2.906447 2.853229 2.828791 2.777452 2.762121 2.844630 2.834551 2.792002 2.751857 2.740278 2.914700 2.760397 2.805972 2.696435 2.922400 2.943478 2.782770 2.850482 3.131769 2.795848 2.976394 2.767247 2.956542 2.987856 3.627060 2.977122 3.104833 3.859344 4.230012 5.186181 5.248235 6.111115 6.060762 57.407737 57.407205 57.403635 57.400095 57.405663 57.403994 57.410112 57.410417 57.406368 57.405581 57.380913 57.394697 57.399864 57.401688 57.392225 57.386104 57.388052 57.395110 57.397216 57.396067 57.381819 57.381629 80.072961 80.072420 80.069940 105.842321 105.842121 135.445941 135.444707 1.358211700308D+03 PT27021.500S Mon Mar 5 18:46:29 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13092 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13100 0.86140 1.02029 0.93284 1.39524 1.10004 1.41271 0.49801 0.37521 0.51411 1.13100 0.86141 1.01936 0.93441 1.39405 1.13588 1.37849 0.50699 0.38958 0.49413 1.13250 0.85918 0.96825 0.87647 1.17240 1.12144 1.08744 0.37793 0.29612 0.39758 1.13250 0.85919 0.96811 0.87089 1.03158 1.28641 1.06765 0.27786 0.42869 0.36750 1.15913 0.83112 0.80612 0.76266 1.02478 0.98564 1.06514 0.18209 0.10048 0.26130 1.15928 0.83089 0.82797 0.73264 1.00266 0.96744 1.09420 0.11932 0.12213 0.34551 1.15917 0.83103 0.82273 0.72015 1.02461 0.96853 1.09676 0.16068 0.07642 0.31922 1.17426 0.81409 0.74808 0.37683 0.84364 0.90730 0.85951 -0.03816 -0.09327 0.15661 1.17449 0.81392 0.78634 0.25817 0.81431 0.90561 0.78043 0.09981 0.06969 0.14354 1.17426 0.81411 0.75077 0.47994 0.81954 0.97188 0.83232 0.06088 0.12064 0.19445 1.17439 0.81439 0.78700 0.14189 0.85195 0.84540 0.82166 0.06301 0.13973 0.12844 1.17427 0.81413 0.72913 0.74064 0.95045 0.76528 0.93717 0.19881 0.08353 0.17220 1.17427 0.81412 0.72814 0.73213 0.92620 0.82596 0.90312 0.21566 0.10054 0.13847 1.17430 0.81422 0.73649 0.64431 0.92186 0.81419 0.91211 0.19106 0.10240 0.10657 1.17428 0.81420 0.73363 0.64831 0.92125 0.92677 0.80632 0.18373 0.20456 0.05350 1.17441 0.81400 0.75648 0.37820 0.90422 0.81448 0.86119 -0.21008 0.09840 -0.08513 1.17439 0.81400 0.75578 0.37902 0.83305 0.90365 0.84945 0.02739 -0.19522 -0.05346 1.17454 0.81409 0.76368 0.59428 0.95325 0.63312 0.93850 0.17292 0.04637 0.11433 1.17456 0.81413 0.76691 0.58068 0.94836 0.66542 0.91053 0.15637 0.05142 0.11264 1.17440 0.81403 0.75375 0.56563 0.90932 0.80736 0.89297 0.06528 0.22471 0.17757 1.17440 0.81403 0.75399 0.56045 0.94108 0.79888 0.86886 0.20936 0.18533 0.08733 1.17440 0.81405 0.75167 0.55943 0.83502 0.90624 0.86952 0.24406 0.08162 0.20482 1.17438 0.81403 0.75211 0.55981 0.82145 0.93353 0.85875 0.15927 0.19632 0.08630 1.17442 0.81414 0.75498 0.52531 0.93302 0.80072 0.87034 0.15749 0.16564 0.03877 1.17442 0.81415 0.75502 0.52389 0.91025 0.80898 0.88504 -0.01325 0.21920 0.15659 1.17442 0.81415 0.75614 0.52358 0.82176 0.92843 0.85278 0.13090 0.15595 0.06062 1.17442 0.81413 0.75584 0.53119 0.83147 0.90484 0.86687 0.20542 -0.01238 0.15938 1.17443 0.81417 0.75598 0.53304 0.91419 0.80187 0.88365 0.03663 0.18313 0.13965 1.17443 0.81416 0.75627 0.53763 0.82171 0.91110 0.86720 0.14941 0.05295 0.15122 0.51292 0.20921 0.50754 0.23684 0.50768 0.23920 0.50201 0.22569 0.51303 0.24683 0.51229 0.25689 0.51314 0.22868 0.49895 0.20398 0.51321 0.25345 0.51623 0.26850 0.51439 0.27074 0.51366 0.27827 0.51315 0.27269 0.51224 0.21585 0.51348 0.22483 0.51559 0.24844 0.51413 0.23566 0.51609 0.25839 0.51616 0.25915 0.51549 0.25328 0.51551 0.25398 0.51602 0.25591 0.51535 0.25185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 F F O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.240837 -0.245302 -0.289308 -0.290380 -0.178454 -0.202036 -0.179293 0.251117 0.153705 -0.218781 0.232135 -0.565608 -0.558623 -0.417511 -0.466552 0.493833 0.511946 -0.205083 -0.181026 -0.385024 -0.393710 -0.440844 -0.355965 -0.234822 -0.234280 -0.218730 -0.231178 -0.236735 -0.236076 0.277867 0.255616 0.253123 0.272301 0.240138 0.230827 0.258179 0.297067 0.233346 0.215271 0.214871 0.208073 0.214153 0.271906 0.261691 0.235972 0.250214 0.225516 0.224687 0.231222 0.230515 0.228063 0.232805 0.00000 -2.61708284e-01 1.97662270e-01 4.18897364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6652 0.5024 1.0647 1.3522 -171.3038 -169.5224 -168.4663 -11.5118 -7.9236 -9.1542 -1.5397 0.2418 1.2979 -11.5118 -7.9236 -9.1542 -29.4256 26.4882 -3.8665 -58.6904 -68.9521 51.4165 -7.4016 -37.3052 36.7278 -11.5795 -5768.1758 -8011.3571 -2281.3190 -639.8629 -191.1415 -777.4611 323.3891 -261.0205 200.3531 -2635.1879 -1370.9538 -1605.8878 128.7102 -140.3478 -242.7196 0 -1364.8480462 7.061E-9 1.911E-5 -1.1446961,0.179766,0.9649302,-8.5587444,-5.891032,-6.8058919 C01 [X(C22H23F2N3O2)] -0.2617083 0.1976623 0.4188974 @ -0.000019298 -0.000041690 0.000008800 -0.000000063 -0.000013402 -0.000004008 -0.000007873 0.000024061 -0.000060419 -0.000030517 -0.000005180 0.000050186 -0.000022312 -0.000000100 0.000013895 0.000018883 0.000002837 -0.000023661 -0.000012022 0.000007719 -0.000000364 0.000043669 0.000011377 -0.000012480 -0.000046112 -0.000016819 0.000108173 -0.000038451 0.000008778 -0.000025474 0.000074660 -0.000030245 -0.000072503 -0.000023234 -0.000003843 0.000002067 0.000010039 0.000036723 0.000035822 -0.000008890 -0.000011301 -0.000009231 0.000019540 0.000016432 0.000016615 -0.000009751 0.000004944 -0.000013032 0.000002280 -0.000020100 -0.000024339 0.000021438 0.000037211 0.000005073 -0.000021897 0.000007701 -0.000011751 0.000002946 -0.000006255 -0.000029406 0.000012539 0.000000977 0.000001716 0.000009965 -0.000016650 -0.000016353 0.000005787 0.000003134 0.000022490 -0.000006667 -0.000006564 0.000006725 0.000006495 -0.000002494 -0.000003636 0.000001531 -0.000005439 -0.000001528 -0.000003916 -0.000008913 0.000003028 -0.000004239 0.000001915 -0.000002105 0.000003029 0.000014845 0.000010177 0.000004746 -0.000003579 0.000016624 -0.000003997 0.000007029 -0.000003857 0.000000019 0.000008418 0.000003237 0.000017159 -0.000009165 0.000016368 0.000003447 0.000005476 -0.000003026 0.000000344 -0.000003340 0.000014430 -0.000005294 0.000003650 -0.000002083 0.000013485 0.000007185 -0.000014033 0.000001399 -0.000009093 -0.000006914 -0.000001561 0.000010393 -0.000008461 -0.000003683 -0.000007827 0.000003783 0.000005138 0.000001071 0.000001886 0.000002562 0.000000514 0.000003989 0.000004641 0.000006516 0.000004484 0.000003996 -0.000001204 -0.000005074 -0.000001149 0.000014355 0.000013820 -0.000013681 -0.000005164 -0.000009378 -0.000001132 -0.000000013 -0.000004393 0.000002108 -0.000004474 -0.000002957 -0.000003360 0.000006186 0.000006865 -0.000000732 -0.000009538 0.000001820 -0.000001429 -0.000006693 -0.000003862 -0.000000587 -0.000000362 0.000002255 376.2511063999997 AuxInfo=1/0/N:29,28,26,27,24,25,22,23,20,21,18,19,14,15,13,12,10,17,16,8,9,11,1,2,5,7,6,3,4/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:52FFO1O1NNNC3C3C3C3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s7s8;s4s6s7;s6;s7;s5;s5;s12;s13;s1s14;s2s15;s16;s16;s17;s17;s20;s21;s22;s23;s24s25;s26s27;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265018 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H23F2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2511063999997 0 1 AuxInfo=1/0/N:29,28,26,27,24,25,22,23,20,21,18,19,14,15,13,12,10,17,16,8,9,11,1,2,5,7,6,3,4/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:52FFO1O1NNNC3C3C3C3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s7s8;s4s6s7;s6;s7;s5;s5;s12;s13;s1s14;s2s15;s16;s16;s17;s17;s20;s21;s22;s23;s24s25;s26s27;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9830.inp" -scrdir="/scratch/" chk=000265018-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000059 0.083392 0.024043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2754.7119843452 336 788 336 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H23F2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2511063999997 AuxInfo=1/0/N:29,28,26,27,24,25,22,23,20,21,18,19,14,15,13,12,10,17,16,8,9,11,1,2,5,7,6,3,4/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:52FFO1O1NNNC3C3C3C3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s7s8;s4s6s7;s6;s7;s5;s5;s12;s13;s1s14;s2s15;s16;s16;s17;s17;s20;s21;s22;s23;s24s25;s26s27;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701810 0.1225139 0.0921276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20366 LenP2D= 61283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.75D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1364.39184438280 -1363.99147067801 0.400373704784 -1364.68855270016 -0.697082022145 -1364.78912539252 -0.100572692361 -1364.82141728303 -0.032291890506 -1364.84461394836 -0.023196665330 -1364.84780832168 -0.003194373327 -1364.84795408857 -0.000145766891 -1364.84800078711 -0.000046698540 -1364.84799640337 0.000004383741 -1364.84800346914 -0.000007065768 -1364.84799705329 0.000006415847 -1364.84800636516 -0.000009311870 -1364.84800704773 -0.000000682570 -1364.84800707463 -0.000000026891 -1364.84800707521 -0.000000000588 -1364.84800707527 -0.000000000060 -1364.84800707533 -0.000000000057 -1364.84800708 18 1.358211911188e+03 -8.697883794499e+03 3.220111891891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 402653184 MDV= 402421127 LenX= 402421127 LenY= 402307790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 6.65D+02 1.43D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 3.74D+02 2.68D+00. 156 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 8.65D-01 6.99D-02. 156 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 6.08D-04 1.60D-03. 116 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 7.90D-08 1.53D-05. 14 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 7.41D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.81D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 757 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.672 4.215 271.485 -14.152 1.246 216.628 504.976 24.739 567.787 -30.539 -23.751 408.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13524.900S Mon Mar 5 19:43:15 2018 -24.24810 -24.24576 -18.75499 -18.75131 -14.07683 -14.06779 -14.03741 -10.04528 -10.02514 -9.97674 -9.97561 -9.96960 -9.96458 -9.95703 -9.94532 -9.94044 -9.93989 -9.93075 -9.91995 -9.91859 -9.91796 -9.91767 -9.91660 -9.91650 -9.90748 -9.90659 -9.90619 -9.90378 -9.90258 -1.06519 -1.06187 -0.99185 -0.96335 -0.90501 -0.87916 -0.86674 -0.79086 -0.77687 -0.74215 -0.71696 -0.71252 -0.70210 -0.68668 -0.67328 -0.66779 -0.65456 -0.64327 -0.60702 -0.59850 -0.58479 -0.56043 -0.55868 -0.54619 -0.53914 -0.52892 -0.52244 -0.49157 -0.47639 -0.46542 -0.46134 -0.45603 -0.44716 -0.43853 -0.43360 -0.42969 -0.42721 -0.41979 -0.41749 -0.41321 -0.41159 -0.40717 -0.40569 -0.39248 -0.38768 -0.38604 -0.38069 -0.37786 -0.37277 -0.36778 -0.36682 -0.36457 -0.36104 -0.35067 -0.34337 -0.34152 -0.33359 -0.32323 -0.32148 -0.31302 -0.31064 -0.30426 -0.29646 -0.29507 -0.29379 -0.28730 -0.28590 -0.25189 -0.24920 -0.24010 -0.23873 -0.23322 -0.22628 -0.22314 -0.22028 -0.17666 -0.08261 -0.05540 -0.05077 -0.04248 -0.03808 -0.03646 0.01413 0.02832 0.04519 0.06137 0.06823 0.07945 0.08347 0.08478 0.08962 0.09427 0.09672 0.09830 0.10465 0.10866 0.11276 0.11676 0.11950 0.12299 0.12699 0.13042 0.13441 0.13799 0.13879 0.14031 0.15026 0.15084 0.15512 0.16239 0.16423 0.16773 0.16801 0.17223 0.17426 0.18411 0.18457 0.18959 0.19649 0.20369 0.21142 0.21777 0.22019 0.22383 0.22810 0.23373 0.24124 0.24452 0.24628 0.24941 0.25390 0.26294 0.26517 0.27162 0.27458 0.27991 0.28431 0.28500 0.29201 0.29540 0.29823 0.30236 0.31258 0.31744 0.32067 0.32390 0.32555 0.33268 0.33571 0.33954 0.34477 0.34572 0.35028 0.35154 0.35692 0.35771 0.36554 0.36792 0.36975 0.37517 0.38061 0.38824 0.38894 0.39146 0.39475 0.39713 0.40197 0.40532 0.40874 0.41406 0.42333 0.42624 0.43367 0.43740 0.44372 0.44675 0.45539 0.46051 0.46353 0.46994 0.47334 0.48424 0.48914 0.49066 0.50238 0.50610 0.51278 0.52737 0.53758 0.55672 0.56561 0.57361 0.58978 0.59850 0.60716 0.61131 0.61430 0.62563 0.62741 0.64002 0.64695 0.66140 0.67200 0.67966 0.69392 0.70461 0.71084 0.72707 0.73677 0.75747 0.76260 0.77174 0.77468 0.79441 0.80677 0.81541 0.83295 0.83946 0.84939 0.85119 0.87634 0.88203 0.89338 0.90309 0.90930 0.91411 0.92287 0.93005 0.94029 0.94185 0.96036 0.96443 0.96899 0.98404 0.99679 0.99798 1.00564 1.01113 1.01257 1.02182 1.02622 1.03048 1.03569 1.04418 1.05858 1.07721 1.08881 1.10136 1.10473 1.11121 1.11838 1.12512 1.14305 1.15603 1.16059 1.17704 1.18648 1.18884 1.20106 1.20748 1.23927 1.25059 1.28881 1.30020 1.30346 1.32433 1.34855 1.39071 1.43917 1.45175 1.48061 1.49545 1.55477 1.61677 1.73863 1.74829 1.85433 1.86112 22.28428 22.32140 22.35079 22.40070 22.45028 22.47287 22.51958 22.53471 22.54529 22.55528 22.57820 22.58907 22.60332 22.61427 22.61933 22.64460 22.66093 22.67029 22.68161 22.69919 22.76463 22.77845 31.47049 31.51655 31.56705 41.56388 41.57372 52.94076 52.94617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 F F O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.240823 -0.245310 -0.289230 -0.290378 -0.178526 -0.201961 -0.179117 0.251439 0.153556 -0.219391 0.232132 -0.565451 -0.558709 -0.417475 -0.466354 0.493617 0.512145 -0.205101 -0.181044 -0.384794 -0.393594 -0.440926 -0.356295 -0.234746 -0.234248 -0.218692 -0.231113 -0.236800 -0.236068 0.277898 0.255552 0.253124 0.272342 0.240156 0.230790 0.258151 0.296998 0.233309 0.215271 0.214861 0.208052 0.214152 0.271892 0.261558 0.235980 0.250460 0.225484 0.224650 0.231199 0.230507 0.228084 0.232786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.240823 -0.245310 -0.289230 -0.290378 -0.178526 -0.201961 -0.179117 0.251439 0.153556 0.058507 0.232132 -0.056775 -0.046212 0.071466 0.063954 0.493617 0.512145 0.225031 0.241161 -0.112902 -0.132035 -0.204946 -0.105835 -0.009262 -0.009599 0.012507 -0.000606 -0.008715 -0.003282 0.00000 4.32810358e-02 2.38504517e-01 4.73254391e-01 2.90671544e+02 4.21461003e+00 2.71485180e+02 -1.41517926e+01 1.24574779e+00 2.16628493e+02 -10.0220 -7.0202 -2.5494 -0.0012 -0.0006 -0.0004 5.0477 16.0853 20.7483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0404 15.8018 20.6919 23.2331 24.7169 36.2337 43.6549 46.2999 56.0108 67.7080 80.5530 107.5869 114.6262 120.1846 166.9496 178.0585 191.2402 213.3541 224.9764 237.9772 270.8207 288.8098 311.3851 327.2392 357.6168 366.1532 390.0896 400.3123 402.7011 405.2486 419.9520 430.7077 446.2454 452.6698 470.2716 513.6836 528.1008 551.5265 566.9033 611.3582 616.2823 617.6265 631.3192 681.2114 701.2624 706.5858 710.7872 738.7369 745.6013 761.7530 764.0734 804.9203 815.2822 817.9135 822.4072 830.5014 839.7407 857.2022 862.6460 902.5934 917.9744 933.0612 940.4515 948.5917 959.4419 978.5127 981.0730 986.6198 987.7626 990.0384 991.0300 1000.6235 1001.2191 1025.9380 1027.1339 1031.0045 1058.6487 1073.9238 1078.6288 1086.2517 1111.0515 1134.8212 1142.5544 1162.2065 1172.4711 1174.5866 1187.2276 1188.5631 1189.0224 1207.6284 1212.3074 1217.7140 1221.9796 1237.6925 1270.8696 1288.3515 1307.9562 1315.7563 1323.5410 1340.9719 1345.7199 1355.5786 1363.1642 1367.3237 1370.4810 1378.8812 1385.3616 1387.0421 1398.6538 1422.0423 1443.8707 1444.2936 1454.7521 1456.0688 1457.6332 1469.7166 1473.3980 1483.5547 1485.7777 1509.1505 1556.0789 1593.4900 1596.0674 1608.6517 1612.7727 1615.1979 1629.7427 2969.1434 3009.6492 3010.1291 3012.8843 3026.1560 3055.2309 3072.2630 3074.9717 3086.7985 3090.7498 3108.4390 3117.0597 3117.7822 3121.9624 3124.3167 3130.5280 3136.7224 3142.6297 3149.4673 3150.6246 3163.5714 3166.3723 3184.4114 5.1187 5.9176 5.7514 4.4040 6.5165 4.6973 7.1164 6.2860 5.2591 6.8154 7.0337 4.8152 3.2618 4.4054 4.7511 4.7209 4.7137 4.2672 5.1202 4.3531 5.5648 4.4568 6.0209 4.4965 2.4899 3.5712 4.4107 5.2521 2.8004 2.8571 2.6327 3.0340 5.0694 3.4288 4.8254 5.0427 2.9641 3.5822 4.8167 4.7286 5.9962 6.1664 4.1220 4.7530 3.9742 1.8680 2.3728 6.2310 3.8521 2.7164 2.2581 1.2138 3.5225 3.6602 3.4134 2.8074 1.5413 1.2466 1.2448 2.0902 1.5834 2.0332 3.7331 2.4022 2.7153 2.6266 1.4180 1.3936 2.7150 5.8298 4.7757 1.3279 1.3551 2.2208 2.2627 2.9513 3.0789 2.0711 1.7458 1.6293 1.8961 2.0908 2.6011 1.6170 1.0543 1.0560 1.3352 1.1604 1.1341 2.1846 2.7150 2.1181 1.9614 1.7754 1.2262 1.8978 1.6315 1.4360 1.3508 1.3263 1.4317 1.5119 1.2672 1.5714 1.3607 1.5712 5.1808 4.4886 1.6751 3.0137 2.1008 2.1186 1.0971 1.1213 1.1891 1.1773 1.0915 2.1861 2.0765 1.1009 8.2147 6.0649 6.0847 7.3191 5.9955 6.0385 7.0363 1.0713 1.0607 1.0594 1.0591 1.0565 1.0585 1.1034 1.1013 1.0994 1.1098 1.1033 1.0882 1.1057 1.0846 1.0871 1.0881 1.0909 1.0927 1.0959 1.0967 1.1016 1.1015 1.0920 0.0002 0.0009 0.0015 0.0014 0.0023 0.0036 0.0080 0.0079 0.0097 0.0184 0.0269 0.0328 0.0253 0.0375 0.0780 0.0882 0.1016 0.1144 0.1527 0.1453 0.2405 0.2190 0.3440 0.2837 0.1876 0.2821 0.3954 0.4959 0.2676 0.2765 0.2736 0.3316 0.5948 0.4140 0.6288 0.7840 0.4871 0.6420 0.9120 1.0413 1.3418 1.3859 0.9680 1.2995 1.1515 0.5495 0.7063 2.0035 1.2617 0.9287 0.7767 0.4633 1.3795 1.4427 1.3602 1.1409 0.6404 0.5397 0.5458 1.0033 0.7861 1.0429 1.9453 1.2736 1.4727 1.4818 0.8041 0.7993 1.5607 3.3667 2.7635 0.7834 0.8003 1.3772 1.4065 1.8484 2.0330 1.4073 1.1967 1.1327 1.3790 1.5864 2.0006 1.2869 0.8540 0.8584 1.1089 0.9659 0.9446 1.8771 2.3510 1.8505 1.7257 1.6024 1.1668 1.8560 1.6444 1.4647 1.3942 1.4052 1.5276 1.6369 1.3874 1.7309 1.5057 1.7601 5.8584 5.0879 1.9307 3.5906 2.5804 2.6038 1.3680 1.4007 1.4886 1.4983 1.3961 2.8348 2.7007 1.4773 11.7194 9.0735 9.1326 11.1592 9.1880 9.2817 11.0112 5.5644 5.6610 5.6556 5.6644 5.7002 5.8215 6.1363 6.1351 6.1718 6.2462 6.2812 6.2293 6.3325 6.2285 6.2520 6.2829 6.3238 6.3585 6.4044 6.4138 6.4958 6.5065 6.5241 0.0418 0.5664 0.5720 0.0951 0.2828 0.7709 2.6160 1.2511 2.2036 1.2848 0.6793 8.4082 4.2590 10.8180 0.6089 0.3324 0.6929 0.6969 5.2085 5.6064 4.7115 3.2303 5.4557 3.7684 1.0754 6.4738 15.4891 20.6701 0.4356 0.2936 11.3851 5.4438 2.6999 3.5688 9.5756 30.0150 10.6302 3.2384 10.5375 7.4158 4.5332 0.3102 30.2154 3.5349 14.5527 48.9740 71.2840 19.9256 62.2768 3.7335 31.2981 5.1714 7.9099 2.2784 8.8029 33.5679 13.5567 0.2742 1.1315 3.0085 10.1378 0.4432 77.1951 20.0665 27.5562 22.0984 0.3675 4.0768 52.4424 0.5230 12.1558 2.3838 2.5259 7.8495 7.6313 6.9505 14.2008 4.1892 31.8951 13.0088 2.7825 2.8524 20.5510 10.4577 0.0314 0.3130 9.2273 1.4929 3.0256 13.7813 5.6421 39.4938 28.5019 107.8638 9.2000 166.9991 20.9755 34.7767 12.8057 4.9330 14.9415 5.3042 12.9255 6.2641 23.3944 35.6989 3.9226 0.7805 40.6951 44.0255 11.8228 13.7498 16.9828 54.7203 72.8219 62.1072 9.4113 26.3528 20.0802 15.9227 485.5336 0.6599 0.3314 300.4793 1.5015 5.7406 39.6057 26.5232 38.8029 53.4974 42.3671 33.9369 16.5935 14.8448 9.7595 7.7294 30.9421 41.3822 7.6120 0.0388 0.1436 2.2745 7.0596 8.1575 15.0197 29.7981 21.5999 23.0287 21.4355 9.9688 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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